tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate

C20H24N4O3 — CID 118022456

IUPACtert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyZVPIANIFAZEXDH-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 118022456) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID118022456
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nametert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyZVPIANIFAZEXDH-UHFFFAOYSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
(4-Fluorophenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812700
1-(4-Fluorophenyl)-4-(4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl)butan-1-one
CID 131695
4-Phenyl-1-{(S)-2-[(S)-2-(pyrimidine-5-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-butan-1-one
CID 10002226
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-one
CID 10827788
N-(4-(pyrimidin-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11785613
(3-Methyl-4-pyrimidin-2-ylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 15950504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate (CID 118022456) is tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is ZVPIANIFAZEXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 118022456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).